# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7007438c-4f41-4c41-bb8e-142fa4b26a61/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ba3Ti2O7 / Fmm2 (42) / materials id 770118](https://mdr.nims.go.jp/datasets/cf25713b-a313-4dbc-814c-9a43940d3e08)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Ba Ti O   1.0     5.6713154899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   21.2041743599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6814923700000000 Ba Ti O  12   8  28Direct   0.5000000000000000  0.3165127200000000  0.7448691400000000   0.0000000000000000  0.0000000000000000  0.7434256900000000   0.0000000000000000  0.1834872800000000  0.7448691400000000   0.5000000000000000  0.8165127200000000  0.2448691400000000   0.0000000000000000  0.5000000000000000  0.2434256900000000   0.0000000000000000  0.6834872800000000  0.2448691400000000   0.0000000000000000  0.3165127200000000  0.2448691400000000   0.5000000000000000  0.0000000000000000  0.2434256900000000   0.5000000000000000  0.1834872800000000  0.2448691400000000   0.0000000000000000  0.8165127200000000  0.7448691400000000   0.5000000000000000  0.5000000000000000  0.7434256900000000   0.5000000000000000  0.6834872800000000  0.7448691400000000   0.0000000000000000  0.4049398300000000  0.7336788900000000   0.5000000000000000  0.0950601700000000  0.7336788900000000   0.0000000000000000  0.9049398300000000  0.2336788900000000   0.5000000000000000  0.5950601700000000  0.2336788900000000   0.5000000000000000  0.4049398300000000  0.2336788900000000   0.0000000000000000  0.0950601700000000  0.2336788900000000   0.5000000000000000  0.9049398300000000  0.7336788900000000   0.0000000000000000  0.5950601700000000  0.7336788900000000   0.0000000000000000  0.3133703100000000  0.7549790199999999   0.7534466300000000  0.4055506000000000  0.5057076000000000   0.2465533700000000  0.0944494000000000  0.0057076000000000   0.2534466300000000  0.0944494000000000  0.5057076000000000   0.7465533700000000  0.4055506000000000  0.0057076000000000   0.5000000000000000  0.0000000000000000  0.7552908400000000   0.5000000000000000  0.1866296900000000  0.7549790199999999   0.0000000000000000  0.8133703100000000  0.2549790200000000   0.7534466300000000  0.9055506000000000  0.0057076000000000   0.2465533700000000  0.5944494000000000  0.5057076000000000   0.2534466300000000  0.5944494000000000  0.0057076000000000   0.7465533700000000  0.9055506000000000  0.5057076000000000   0.5000000000000000  0.5000000000000000  0.2552908400000000   0.5000000000000000  0.6866296900000000  0.2549790200000000   0.5000000000000000  0.3133703100000000  0.2549790200000000   0.2534466300000000  0.4055506000000000  0.0057076000000000   0.7465533700000000  0.0944494000000000  0.5057076000000000   0.7534466300000000  0.0944494000000000  0.0057076000000000   0.2465533700000000  0.4055506000000000  0.5057076000000000   0.0000000000000000  0.0000000000000000  0.2552908400000000   0.0000000000000000  0.1866296900000000  0.2549790200000000   0.5000000000000000  0.8133703100000000  0.7549790199999999   0.2534466300000000  0.9055506000000000  0.5057076000000000   0.7465533700000000  0.5944494000000000  0.0057076000000000   0.7534466300000000  0.5944494000000000  0.5057076000000000   0.2465533700000000  0.9055506000000000  0.0057076000000000   0.0000000000000000  0.5000000000000000  0.7552908400000000   0.0000000000000000  0.6866296900000000  0.7549790199999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000